(git:374b731)
Loading...
Searching...
No Matches
atomic_kind_types.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Define the atomic kind types and their sub types
10!> \author Matthias Krack (MK)
11!> \date 02.01.2002
12!> \version 1.0
13!>
14!> <b>Modification history:</b>
15!> - 01.2002 creation [MK]
16!> - 04.2002 added pao [fawzi]
17!> - 09.2002 adapted for POL/KG use [GT]
18!> - 02.2004 flexible normalization of basis sets [jgh]
19!> - 03.2004 attach/detach routines [jgh]
20!> - 10.2004 removed pao [fawzi]
21!> - 08.2014 moevd qs-related stuff into new qs_kind_types.F [Ole Schuett]
22! **************************************************************************************************
23MODULE atomic_kind_types
24 USE damping_dipole_types, ONLY: damping_p_release,&
25 damping_p_type
26 USE external_potential_types, ONLY: deallocate_potential,&
27 fist_potential_type,&
28 get_potential
29 USE kinds, ONLY: default_string_length,&
30 dp
31 USE periodic_table, ONLY: get_ptable_info
32 USE shell_potential_types, ONLY: shell_kind_type
33#include "../base/base_uses.f90"
34
35 IMPLICIT NONE
36
37 PRIVATE
38
39 ! Global parameters (only in this module)
40
41 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atomic_kind_types'
42
43!> \brief Provides all information about an atomic kind
44! **************************************************************************************************
45 TYPE atomic_kind_type
46 TYPE(fist_potential_type), POINTER :: fist_potential => null()
47 CHARACTER(LEN=default_string_length) :: name = ""
48 CHARACTER(LEN=2) :: element_symbol = ""
49 REAL(kind=dp) :: mass = 0.0_dp
50 INTEGER :: kind_number = -1
51 INTEGER :: natom = -1
52 INTEGER, DIMENSION(:), POINTER :: atom_list => null()
53 LOGICAL :: shell_active = .false.
54 TYPE(shell_kind_type), POINTER :: shell => null()
55 TYPE(damping_p_type), POINTER :: damping => null()
56 END TYPE atomic_kind_type
57
58!> \brief Provides a vector of pointers of type atomic_kind_type
59! **************************************************************************************************
60 TYPE atomic_kind_p_type
61 TYPE(atomic_kind_type), DIMENSION(:), &
62 POINTER :: atomic_kind_set => null()
63 END TYPE atomic_kind_p_type
64
65 ! Public subroutines
66
67 PUBLIC :: deallocate_atomic_kind_set, &
68 get_atomic_kind, &
69 get_atomic_kind_set, &
70 set_atomic_kind, &
71 is_hydrogen
72
73 ! Public data types
74 PUBLIC :: atomic_kind_type
75
76CONTAINS
77
78! **************************************************************************************************
79!> \brief Destructor routine for a set of atomic kinds
80!> \param atomic_kind_set ...
81!> \date 02.01.2002
82!> \author Matthias Krack (MK)
83!> \version 2.0
84! **************************************************************************************************
85 SUBROUTINE deallocate_atomic_kind_set(atomic_kind_set)
86
87 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
88
89 INTEGER :: ikind, nkind
90
91 IF (.NOT. ASSOCIATED(atomic_kind_set)) THEN
92 CALL cp_abort(__location__, &
93 "The pointer atomic_kind_set is not associated and "// &
94 "cannot be deallocated")
95 END IF
96
97 nkind = SIZE(atomic_kind_set)
98
99 DO ikind = 1, nkind
100 IF (ASSOCIATED(atomic_kind_set(ikind)%fist_potential)) THEN
101 CALL deallocate_potential(atomic_kind_set(ikind)%fist_potential)
102 END IF
103 IF (ASSOCIATED(atomic_kind_set(ikind)%atom_list)) THEN
104 DEALLOCATE (atomic_kind_set(ikind)%atom_list)
105 END IF
106 IF (ASSOCIATED(atomic_kind_set(ikind)%shell)) DEALLOCATE (atomic_kind_set(ikind)%shell)
107
108 CALL damping_p_release(atomic_kind_set(ikind)%damping)
109 END DO
110 DEALLOCATE (atomic_kind_set)
111 END SUBROUTINE deallocate_atomic_kind_set
112
113! **************************************************************************************************
114!> \brief Get attributes of an atomic kind.
115!> \param atomic_kind ...
116!> \param fist_potential ...
117!> \param element_symbol ...
118!> \param name ...
119!> \param mass ...
120!> \param kind_number ...
121!> \param natom ...
122!> \param atom_list ...
123!> \param rcov ...
124!> \param rvdw ...
125!> \param z ...
126!> \param qeff ...
127!> \param apol ...
128!> \param cpol ...
129!> \param mm_radius ...
130!> \param shell ...
131!> \param shell_active ...
132!> \param damping ...
133! **************************************************************************************************
134 SUBROUTINE get_atomic_kind(atomic_kind, fist_potential, &
135 element_symbol, name, mass, kind_number, natom, atom_list, &
136 rcov, rvdw, z, qeff, apol, cpol, mm_radius, &
137 shell, shell_active, damping)
138
139 TYPE(atomic_kind_type), INTENT(IN) :: atomic_kind
140 TYPE(fist_potential_type), OPTIONAL, POINTER :: fist_potential
141 CHARACTER(LEN=2), INTENT(OUT), OPTIONAL :: element_symbol
142 CHARACTER(LEN=default_string_length), &
143 INTENT(OUT), OPTIONAL :: name
144 REAL(kind=dp), INTENT(OUT), OPTIONAL :: mass
145 INTEGER, INTENT(OUT), OPTIONAL :: kind_number, natom
146 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: atom_list
147 REAL(kind=dp), INTENT(OUT), OPTIONAL :: rcov, rvdw
148 INTEGER, INTENT(OUT), OPTIONAL :: z
149 REAL(kind=dp), INTENT(OUT), OPTIONAL :: qeff, apol, cpol, mm_radius
150 TYPE(shell_kind_type), OPTIONAL, POINTER :: shell
151 LOGICAL, INTENT(OUT), OPTIONAL :: shell_active
152 TYPE(damping_p_type), OPTIONAL, POINTER :: damping
153
154 IF (PRESENT(fist_potential)) fist_potential => atomic_kind%fist_potential
155 IF (PRESENT(element_symbol)) element_symbol = atomic_kind%element_symbol
156 IF (PRESENT(name)) name = atomic_kind%name
157 IF (PRESENT(mass)) mass = atomic_kind%mass
158 IF (PRESENT(kind_number)) kind_number = atomic_kind%kind_number
159 IF (PRESENT(natom)) natom = atomic_kind%natom
160 IF (PRESENT(atom_list)) atom_list => atomic_kind%atom_list
161
162 IF (PRESENT(z)) THEN
163 CALL get_ptable_info(atomic_kind%element_symbol, number=z)
164 END IF
165 IF (PRESENT(rcov)) THEN
166 CALL get_ptable_info(atomic_kind%element_symbol, covalent_radius=rcov)
167 END IF
168 IF (PRESENT(rvdw)) THEN
169 CALL get_ptable_info(atomic_kind%element_symbol, vdw_radius=rvdw)
170 END IF
171 IF (PRESENT(qeff)) THEN
172 IF (ASSOCIATED(atomic_kind%fist_potential)) THEN
173 CALL get_potential(potential=atomic_kind%fist_potential, qeff=qeff)
174 ELSE
175 qeff = -huge(0.0_dp)
176 END IF
177 END IF
178 IF (PRESENT(apol)) THEN
179 IF (ASSOCIATED(atomic_kind%fist_potential)) THEN
180 CALL get_potential(potential=atomic_kind%fist_potential, apol=apol)
181 ELSE
182 apol = -huge(0.0_dp)
183 END IF
184 END IF
185 IF (PRESENT(cpol)) THEN
186 IF (ASSOCIATED(atomic_kind%fist_potential)) THEN
187 CALL get_potential(potential=atomic_kind%fist_potential, cpol=cpol)
188 ELSE
189 cpol = -huge(0.0_dp)
190 END IF
191 END IF
192 IF (PRESENT(mm_radius)) THEN
193 IF (ASSOCIATED(atomic_kind%fist_potential)) THEN
194 CALL get_potential(potential=atomic_kind%fist_potential, mm_radius=mm_radius)
195 ELSE
196 mm_radius = -huge(0.0_dp)
197 END IF
198 END IF
199 IF (PRESENT(shell)) shell => atomic_kind%shell
200 IF (PRESENT(shell_active)) shell_active = atomic_kind%shell_active
201 IF (PRESENT(damping)) damping => atomic_kind%damping
202
203 END SUBROUTINE get_atomic_kind
204
205! **************************************************************************************************
206!> \brief Get attributes of an atomic kind set.
207!> \param atomic_kind_set ...
208!> \param atom_of_kind ...
209!> \param kind_of ...
210!> \param natom_of_kind ...
211!> \param maxatom ...
212!> \param natom ...
213!> \param nshell ...
214!> \param fist_potential_present ...
215!> \param shell_present ...
216!> \param shell_adiabatic ...
217!> \param shell_check_distance ...
218!> \param damping_present ...
219! **************************************************************************************************
220 SUBROUTINE get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, &
221 natom, nshell, fist_potential_present, shell_present, &
222 shell_adiabatic, shell_check_distance, damping_present)
223
224 TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN) :: atomic_kind_set
225 INTEGER, ALLOCATABLE, DIMENSION(:), OPTIONAL :: atom_of_kind, kind_of, natom_of_kind
226 INTEGER, INTENT(OUT), OPTIONAL :: maxatom, natom, nshell
227 LOGICAL, INTENT(OUT), OPTIONAL :: fist_potential_present, shell_present, &
228 shell_adiabatic, shell_check_distance, &
229 damping_present
230
231 INTEGER :: atom_a, iatom, ikind, my_natom
232
233 ! Compute number of atoms which is needed for possible allocations later.
234 my_natom = 0
235 DO ikind = 1, SIZE(atomic_kind_set)
236 my_natom = my_natom + atomic_kind_set(ikind)%natom
237 END DO
238
239 IF (PRESENT(maxatom)) maxatom = 0
240 IF (PRESENT(natom)) natom = my_natom
241 IF (PRESENT(nshell)) nshell = 0
242 IF (PRESENT(shell_present)) shell_present = .false.
243 IF (PRESENT(shell_adiabatic)) shell_adiabatic = .false.
244 IF (PRESENT(shell_check_distance)) shell_check_distance = .false.
245 IF (PRESENT(damping_present)) damping_present = .false.
246 IF (PRESENT(atom_of_kind)) THEN
247 ALLOCATE (atom_of_kind(my_natom))
248 atom_of_kind(:) = 0
249 END IF
250 IF (PRESENT(kind_of)) THEN
251 ALLOCATE (kind_of(my_natom))
252 kind_of(:) = 0
253 END IF
254 IF (PRESENT(natom_of_kind)) THEN
255 ALLOCATE (natom_of_kind(SIZE(atomic_kind_set)))
256 natom_of_kind(:) = 0
257 END IF
258
259 DO ikind = 1, SIZE(atomic_kind_set)
260 associate(atomic_kind => atomic_kind_set(ikind))
261 IF (PRESENT(maxatom)) THEN
262 maxatom = max(maxatom, atomic_kind%natom)
263 END IF
264 IF (PRESENT(fist_potential_present)) THEN
265 IF (ASSOCIATED(atomic_kind%fist_potential)) THEN
266 fist_potential_present = .true.
267 END IF
268 END IF
269 IF (PRESENT(shell_present)) THEN
270 IF (ASSOCIATED(atomic_kind%shell)) THEN
271 shell_present = .true.
272 END IF
273 END IF
274 IF (PRESENT(shell_adiabatic) .AND. ASSOCIATED(atomic_kind%shell)) THEN
275 IF (.NOT. shell_adiabatic) THEN
276 shell_adiabatic = (atomic_kind%shell%massfrac /= 0.0_dp)
277 END IF
278 END IF
279 IF (PRESENT(shell_check_distance) .AND. ASSOCIATED(atomic_kind%shell)) THEN
280 IF (.NOT. shell_check_distance) THEN
281 shell_check_distance = (atomic_kind%shell%max_dist > 0.0_dp)
282 END IF
283 END IF
284 IF (PRESENT(damping_present)) THEN
285 IF (ASSOCIATED(atomic_kind%damping)) THEN
286 damping_present = .true.
287 END IF
288 END IF
289 IF (PRESENT(atom_of_kind)) THEN
290 DO iatom = 1, atomic_kind%natom
291 atom_a = atomic_kind%atom_list(iatom)
292 atom_of_kind(atom_a) = iatom
293 END DO
294 END IF
295 IF (PRESENT(kind_of)) THEN
296 DO iatom = 1, atomic_kind%natom
297 atom_a = atomic_kind%atom_list(iatom)
298 kind_of(atom_a) = ikind
299 END DO
300 END IF
301 IF (PRESENT(natom_of_kind)) THEN
302 natom_of_kind(ikind) = atomic_kind%natom
303 END IF
304 END associate
305 END DO
306
307 END SUBROUTINE get_atomic_kind_set
308
309! **************************************************************************************************
310!> \brief Set the components of an atomic kind data set.
311!> \param atomic_kind ...
312!> \param element_symbol ...
313!> \param name ...
314!> \param mass ...
315!> \param kind_number ...
316!> \param natom ...
317!> \param atom_list ...
318!> \param fist_potential ...
319!> \param shell ...
320!> \param shell_active ...
321!> \param damping ...
322! **************************************************************************************************
323 SUBROUTINE set_atomic_kind(atomic_kind, element_symbol, name, mass, kind_number, &
324 natom, atom_list, &
325 fist_potential, shell, &
326 shell_active, damping)
327
328 TYPE(atomic_kind_type), INTENT(INOUT) :: atomic_kind
329 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: element_symbol, name
330 REAL(kind=dp), INTENT(IN), OPTIONAL :: mass
331 INTEGER, INTENT(IN), OPTIONAL :: kind_number, natom
332 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: atom_list
333 TYPE(fist_potential_type), OPTIONAL, POINTER :: fist_potential
334 TYPE(shell_kind_type), OPTIONAL, POINTER :: shell
335 LOGICAL, INTENT(IN), OPTIONAL :: shell_active
336 TYPE(damping_p_type), OPTIONAL, POINTER :: damping
337
338 INTEGER :: n
339
340 IF (PRESENT(element_symbol)) atomic_kind%element_symbol = element_symbol
341 IF (PRESENT(name)) atomic_kind%name = name
342 IF (PRESENT(mass)) atomic_kind%mass = mass
343 IF (PRESENT(kind_number)) atomic_kind%kind_number = kind_number
344 IF (PRESENT(natom)) atomic_kind%natom = natom
345 IF (PRESENT(atom_list)) THEN
346 n = SIZE(atom_list)
347 IF (n > 0) THEN
348 IF (ASSOCIATED(atomic_kind%atom_list)) THEN
349 DEALLOCATE (atomic_kind%atom_list)
350 END IF
351 ALLOCATE (atomic_kind%atom_list(n))
352 atomic_kind%atom_list(:) = atom_list(:)
353 atomic_kind%natom = n
354 ELSE
355 cpabort("An invalid atom_list was supplied")
356 END IF
357 END IF
358 IF (PRESENT(fist_potential)) atomic_kind%fist_potential => fist_potential
359 IF (PRESENT(shell)) THEN
360 IF (ASSOCIATED(atomic_kind%shell)) THEN
361 IF (.NOT. ASSOCIATED(atomic_kind%shell, shell)) THEN
362 DEALLOCATE (atomic_kind%shell)
363 END IF
364 END IF
365 atomic_kind%shell => shell
366 END IF
367 IF (PRESENT(shell_active)) atomic_kind%shell_active = shell_active
368
369 IF (PRESENT(damping)) atomic_kind%damping => damping
370
371 END SUBROUTINE set_atomic_kind
372
373! **************************************************************************************************
374!> \brief Determines if the atomic_kind is HYDROGEN
375!> \param atomic_kind ...
376!> \return ...
377!> \author Teodoro Laino [tlaino] - University of Zurich 10.2008
378! **************************************************************************************************
379 ELEMENTAL FUNCTION is_hydrogen(atomic_kind) RESULT(res)
380 TYPE(atomic_kind_type), INTENT(IN) :: atomic_kind
381 LOGICAL :: res
382
383 res = trim(atomic_kind%element_symbol) == "H"
384 END FUNCTION is_hydrogen
385
386END MODULE atomic_kind_types
external_potential_types::deallocate_potential
Definition external_potential_types.F:268
external_potential_types::get_potential
Definition external_potential_types.F:276
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::set_atomic_kind
subroutine, public set_atomic_kind(atomic_kind, element_symbol, name, mass, kind_number, natom, atom_list, fist_potential, shell, shell_active, damping)
Set the components of an atomic kind data set.
Definition atomic_kind_types.F:327
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
atomic_kind_types::deallocate_atomic_kind_set
subroutine, public deallocate_atomic_kind_set(atomic_kind_set)
Destructor routine for a set of atomic kinds.
Definition atomic_kind_types.F:86
atomic_kind_types::is_hydrogen
elemental logical function, public is_hydrogen(atomic_kind)
Determines if the atomic_kind is HYDROGEN.
Definition atomic_kind_types.F:380
damping_dipole_types
Definition damping_dipole_types.F:11
damping_dipole_types::damping_p_release
subroutine, public damping_p_release(damping)
Release Data-structure that contains damping information.
Definition damping_dipole_types.F:82
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
shell_potential_types
Definition shell_potential_types.F:11
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
damping_dipole_types::damping_p_type
Definition damping_dipole_types.F:45
external_potential_types::fist_potential_type
Definition external_potential_types.F:85
shell_potential_types::shell_kind_type
Define the shell type.
Definition shell_potential_types.F:28